BioLiP

PDB

BioLiP

PDB CCD ID:

A1AN7

Number of entries in BioLiP:

Chemical formula:

C42 H68 N8 O17 P2

InChI:

InChI=1S/C42H68N8O17P2/c1-26-30-8-6-7-29(67-40(58)48-22-21-44-33(52)16-18-47-39(57)37(55)42(4,5)25-66-69(62,63)64)13-14-31(30)35(50-49-26)28-11-9-27(10-12-28)23-34(53)45-20-19-43-32(51)15-17-46-38(56)36(54)41(2,3)24-65-68(59,60)61/h9-12,29-30,36-37,50,54-55H,6-8,13-25H2,1-5H3,(H,43,51)(H,44,52)(H,45,53)(H,46,56)(H,47,57)(H,48,58)(H2,59,60,61)(H2,62,63,64)/t29-,30-,36-,37-/m0/s1

InChIKey:

NIBTULRMWBVSTM-MEITYLAXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=NNC(=C2C1CCCC(CC2)OC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)c3ccc(cc3)CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	CC1=NNC(=C2[C@H]1CCC[C@@H](CC2)OC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)c3ccc(cc3)CC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)Cc1ccc(cc1)C=1NN=C(C)C2CCCC(CCC2=1)OC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
CACTVS 3.385	CC1=NNC(=C2CC[CH](CCC[CH]12)OC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)cc3
CACTVS 3.385	CC1=NNC(=C2CC[C@H](CCC[C@@H]12)OC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)cc3

Name:

(7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10,15-tetraoxo-2-oxa-7,11,14-triaza-1lambda~5~-phosphahexadecan-16-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10-trioxo-2-oxa-7,11-diaza-1lambda~5~-phosphatridecan-13-yl]carbamate (non-preferred name)

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).