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BioLiP

PDB CCD ID: ENB
Number of entries in BioLiP: 2
Chemical formula: C29 H42 N4 O7
InChI: InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21?,23-,24-/m0/s1
InChIKey: NUDVEHBHDBJSMD-XBEUYHOESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(c2ccccc2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)c2ccccc2)C(C)C
CACTVS 3.341CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](NC(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2
CACTVS 3.341CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2
Name:ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE;
(E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
DrugBank: DB04692
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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