BioLiP

PDB

BioLiP

PDB CCD ID:

A1AN1

Number of entries in BioLiP:

Chemical formula:

C39 H63 N7 O16 P2

InChI:

InChI=1S/C39H63N7O16P2/c1-24-28-8-6-7-27(62-37(53)44-20-18-40-30(47)15-16-42-35(51)33(49)38(2,3)22-60-63(54,55)56)13-14-29(28)32(46-45-24)26-11-9-25(10-12-26)21-31(48)41-17-19-43-36(52)34(50)39(4,5)23-61-64(57,58)59/h9-12,27-28,33-34,46,49-50H,6-8,13-23H2,1-5H3,(H,40,47)(H,41,48)(H,42,51)(H,43,52)(H,44,53)(H2,54,55,56)(H2,57,58,59)/t27-,28-,33-,34-/m0/s1

InChIKey:

YOLLUOFJIOLVFE-XKJABPBFSA-N

SMILES:

Software	SMILES
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)[CH](O)C(C)(C)CO[P](O)(O)=O)cc3
ACDLabs 12.01	O=P(O)(O)OCC(C)(C)C(O)C(=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
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)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)[C@@H](C(C)(C)COP(=O)(O)O)O
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)[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-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate

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).