ISDA: 7LKT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Y4V

IUPAC Name: (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNC(=O)OC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)NCC[C@@H]1CCNC1=O

InChI: InChI=1S/C20H31N3O4/c24-17(21-3-1-16-2-4-22-18(16)25)11-23-19(26)27-12-20-8-13-5-14(9-20)7-15(6-13)10-20/h13-16H,1-12H2,(H,21,24)(H,22,25)(H,23,26)/t13-,14+,15-,16-,20-/m1/s1

InChI Key: ZLKQOIFLFPZJSH-YTMVRGIBSA-N

Physiochemical Descriptor:

Formula: C25 H41 N3 O8 S

Molecular weight: 543.673

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 5

Rotatable Bonds: 15

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methoxy}carbonyl)-L-leucinamide
OpenEye OEToolkits	2.0.7	(1~{R},2~{S})-2-[[(2~{S})-2-(1-adamantylmethoxycarbonylamino)-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(NC(C(NC(CC1C(=O)NCC1)CO)=O)CC(C)C)(=O)OCC24CC3CC(CC(C2)C3)C4
InChI	InChI	1.03	InChI=1S/C25H41N3O8S/c1-14(2)5-19(22(30)27-20(23(31)37(33,34)35)9-18-3-4-26-21(18)29)28-24(32)36-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h14-20,23,31H,3-13H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,16+,17-,18-,19-,20-,23+,25-/m0/s1
InChIKey	InChI	1.03	AFONNBAHWVWJGI-CLEZYGTASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)=O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3

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