BioLiP

PDB

BioLiP

PDB CCD ID:

QWF

Number of entries in BioLiP:

Chemical formula:

C47 H71 N9 O16

InChI:

InChI=1S/C47H71N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,33-37H,4-5,10-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t33-,34-,35-,36-,37-/m0/s1

InChIKey:

PDXVBYVTYTYYEQ-QMBVCIHYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)[CH]2CC[CH](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)/C=C/C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C=CCC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C2CCC(CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
CACTVS 3.385	OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@H]2CC[C@@H](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O

Name:

(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

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).