|
ENB : Summary
Code
|
ENB
|
One-letter code
|
X
|
Molecule 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
|
Synonyms
|
(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
|
Systematic names
|
|
Formula
|
C29 H42 N4 O7
|
Formal charge
|
0
|
Molecular weight
|
558.666 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)c2ccccc2)C(C)C |
SMILES
|
CACTVS |
3.341 |
CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](NC(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(c2ccccc2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C |
Canonical SMILES
|
CACTVS |
3.341 |
CCOC(=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 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCOC(=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 |
|
IUPAC 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 |
IUPAC InChI key | NUDVEHBHDBJSMD-XBEUYHOESA-N |
|
wwPDB Information |
Atom count
|
82 (40 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2004-08-16
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|