BioLiP

PDB

BioLiP

PDB CCD ID:

ZLV

Number of entries in BioLiP:

Chemical formula:

C27 H40 N4 O4

InChI:

InChI=1S/C27H40N4O4/c1-2-27(33,34)15-8-3-5-12-21-25-28-19-22(29-25)20-11-6-7-13-24(20)35-18-10-4-9-16-31-17-14-23(31)26(32)30-21/h6-7,11,13,19,21,23,33-34H,2-5,8-10,12,14-18H2,1H3,(H,28,29)(H,30,32)/t21-,23+/m0/s1

InChIKey:

UDDWOBRBECZUIE-JTHBVZDNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CCN2CCCCCOc3ccccc3c4[nH]c1nc4
ACDLabs 12.01	CCC(O)(O)CCCCCC1NC(=O)C2CCN2CCCCCOc2ccccc2c2cnc1[NH]2
OpenEye OEToolkits 2.0.7	CCC(CCCCC[C@H]1c2[nH]c(cn2)-c3ccccc3OCCCCCN4CC[C@@H]4C(=O)N1)(O)O
OpenEye OEToolkits 2.0.7	CCC(CCCCCC1c2[nH]c(cn2)-c3ccccc3OCCCCCN4CCC4C(=O)N1)(O)O
CACTVS 3.385	CCC(O)(O)CCCCC[CH]1NC(=O)[CH]2CCN2CCCCCOc3ccccc3c4[nH]c1nc4

Name:

(3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one

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).