BioLiP

PDB

BioLiP

PDB CCD ID:

IPF

Number of entries in BioLiP:

Chemical formula:

C50 H64 N8 O8

InChI:

InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

InChIKey:

BDIYLIYACVEIHS-QVWIHFFISA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH]4CCCN4C(=O)[CH](NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C
CACTVS 3.341	CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(C)=O)C(C)C
ACDLabs 10.04	O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C4N(C(=O)C(NC(=O)C(NC(=O)C)Cc3c2ccccc2nc3)C(C)C)CCC4)C(C)C)Cc6c5ccccc5nc6)C
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)C)O)O)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)C

Name:

N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMIDE

ChEMBL:

CHEMBL1233644

ZINC:

ZINC000150344040