Dephospho Coenzyme A (PD042265, KDTSHFARGAKYJN-UHFFFAOYSA-N)

General

Preferred name

Dephospho Coenzyme A

Synonyms

Dephospho-CoA

Dephospho CoA

3'-Dephosphocoenzyme A

P&D ID

PD042265

CAS

3633-59-8

Tags

available

drug candidate

Drug indication

Discovery agent

Drug Status

experimental

Structure

PD042265

Dephospho Coenzyme A

RO5

687.15

HBA

HBD

LOGP

-1.78

367

Structure formats

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(O)C(=O)NCCC(=O)NCCS

InChI

InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)

InChIkey

KDTSHFARGAKYJN-UHFFFAOYSA-N

MOL

Dephospho Coenzyme A RDKit 2D 44 46 0 0 0 0 0 0 0 0999 V2000 -6.7887 -12.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -12.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 -11.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 -10.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5202 -10.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1303 -9.4698 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.5007 -10.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 -8.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7405 -8.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8588 -6.8860 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0723 -6.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 -7.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9771 -5.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -5.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 -4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 -4.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -0.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4937 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 -13.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 -13.8944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 -14.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1817 -14.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 -16.3214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 -17.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3514 -18.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2331 -20.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7249 -19.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 -21.4891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5046 -22.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -24.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 -25.2865 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 2 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 30 15 1 0 27 18 1 0 27 21 1 0 M END > <ID> PD042265 > <Name> Dephospho Coenzyme A

Protein targets