BioLiP

PDB

BioLiP

PDB CCD ID:

0ZJ

Number of entries in BioLiP:

Chemical formula:

C23 H36 Cl N6 O4 S

InChI:

InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1

InChIKey:

AZCCJYZROBVYNQ-ZSYWTGECSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
ACDLabs 12.01	O=C(NC(CCCNC(=[NH2+])\\N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2
CACTVS 3.385	NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)CS)[C@H](O)CCl
OpenEye OEToolkits 1.7.5	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)CS
CACTVS 3.385	NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccccc2)NC(=O)CS)[CH](O)CCl

Name:

N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
ATA-FPR-CH2Cl;
ATA-PPACK

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).