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TKS

TKS
Name:	2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C27 H40 Cl N3 O5 S
SMILES:	C1C(CCCC1)CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(C)(C)c3cc(Cl)ccc3
InChi:	InChI=1S/C27H40ClN3O5S/c1-27(2,19-9-6-10-20(28)15-19)16-36-26(35)31-21(13-17-7-4-3-5-8-17)24(33)30-22(25(34)37)14-18-11-12-29-23(18)32/h6,9-10,15,17-18,21-22,25,34,37H,3-5,7-8,11-14,16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t18-,21-,22-,25+/m0/s1
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate

TKV

TKV
Name:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
Formula:	C24 H36 Cl N3 O5 S
SMILES:	CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C
InChi:	InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide

TM8

TM8
Name:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
Formula:	C33 H34 N2 O5 S
SMILES:	N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CCS(c3ccccc3)(=O)=O)Cc4ccccc4
InChi:	InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1
Definition date:	2019-11-07
Last modified:	2024-09-27
Release date:	2020-11-25
Identifier:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide

TME

TME
Name:	PROPANE
Formula:	C3 H8
SMILES:	CCC
InChi:	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
Definition date:	2001-01-24
Last modified:	2024-09-27
Identifier:	propane

59I

59I
Name:	(2R,3R)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
Formula:	C15 H23 N O6 S
SMILES:	CC(C)OC(=O)CSC1=C(N[CH]([CH]1C)[CH](C=O)C(C)O)C(O)=O
InChi:	InChI=1S/C15H23NO6S/c1-7(2)22-11(19)6-23-14-8(3)12(10(5-17)9(4)18)16-13(14)15(20)21/h5,7-10,12,16,18H,6H2,1-4H3,(H,20,21)/t8-,9?,10?,12+/m1/s1
Definition date:	2021-08-12
Last modified:	2024-09-27
Release date:	2022-05-11
Identifier:	(2~{R},3~{R})-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

TNQ

TNQ
Name:	6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
Formula:	C13 H15 N3 O5
SMILES:	NC(C(=O)O)Cc1cnc2c1ccc(c2O)NCC(=O)O
InChi:	InChI=1S/C13H15N3O5/c14-8(13(20)21)3-6-4-16-11-7(6)1-2-9(12(11)19)15-5-10(17)18/h1-2,4,8,15-16,19H,3,5,14H2,(H,17,18)(H,20,21)/t8-/m0/s1
Definition date:	2018-08-16
Last modified:	2024-09-27
Release date:	2019-01-16
Identifier:	6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan

5BF

5BF
Name:	(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
Formula:	C36 H37 N3 O6
SMILES:	O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5
InChi:	InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1
Definition date:	2014-04-15
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide

KCJ

KCJ
Name:	3-(1,3-thiazol-4-yl)-L-alanine
Formula:	C6 H8 N2 O2 S
SMILES:	c1scnc1CC(C(O)=O)N
InChi:	InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-11-3-8-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
Definition date:	2018-11-20
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	3-(1,3-thiazol-4-yl)-L-alanine

KD7

KD7
Name:	N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
Formula:	C33 H42 N8 O4 S2
SMILES:	C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
InChi:	InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1
Definition date:	2018-11-20
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide

5CS

5CS
Name:	2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID
Formula:	C8 H15 N3 O5 S
SMILES:	O=C(O)C(N)C1ONC(SCC(N)C(=O)O)C1
InChi:	InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1
Definition date:	2003-04-10
Last modified:	2024-09-27
Identifier:	S-{(3R,5R)-5-[(S)-amino(carboxy)methyl]isoxazolidin-3-yl}-L-cysteine

5CW

5CW
Name:	5-chloro-L-tryptophan
Formula:	C11 H11 Cl N2 O2
SMILES:	O=C(O)C(N)Cc2c1cc(Cl)ccc1nc2
InChi:	InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Definition date:	2013-12-09
Last modified:	2024-09-27
Release date:	2014-03-05
Identifier:	5-chloro-L-tryptophan

5DW

5DW
Name:	4-ethynyl-L-phenylalanine
Formula:	C11 H11 N O2
SMILES:	C(c1ccc(CC(N)C(=O)O)cc1)#C
InChi:	InChI=1S/C11H11NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h1,3-6,10H,7,12H2,(H,13,14)/t10-/m0/s1
Definition date:	2015-09-14
Last modified:	2024-09-27
Release date:	2016-02-03
Identifier:	4-ethynyl-L-phenylalanine

5E8

5E8
Name:	ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C21 H28 N2 O4
SMILES:	O=C1C(CCN1)CC(C=C/C(OCC)=O)NC(=O)C(Cc2ccccc2)C
InChi:	InChI=1S/C21H28N2O4/c1-3-27-19(24)10-9-18(14-17-11-12-22-21(17)26)23-20(25)15(2)13-16-7-5-4-6-8-16/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17-,18+/m0/s1
Definition date:	2015-09-16
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

5EB

5EB
Name:	ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C26 H35 N3 O5
SMILES:	C(Cc1ccccc1)(C(=O)NC(C=C/C(=O)OCC)CC2C(NCC2)=O)NC(=O)CCC3CC3
InChi:	InChI=1S/C26H35N3O5/c1-2-34-24(31)13-11-21(17-20-14-15-27-25(20)32)28-26(33)22(16-19-6-4-3-5-7-19)29-23(30)12-10-18-8-9-18/h3-7,11,13,18,20-22H,2,8-10,12,14-17H2,1H3,(H,27,32)(H,28,33)(H,29,30)/t20-,21+,22-/m0/s1
Definition date:	2015-09-16
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

5EC

5EC
Name:	ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C25 H35 N3 O5
SMILES:	C(NC(CC(C)C)=O)(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)[C@H]=[C@H]C(OCC)=O
InChi:	InChI=1S/C25H35N3O5/c1-4-33-23(30)11-10-20(16-19-12-13-26-24(19)31)27-25(32)21(28-22(29)14-17(2)3)15-18-8-6-5-7-9-18/h5-11,17,19-21H,4,12-16H2,1-3H3,(H,26,31)(H,27,32)(H,28,29)/t19-,20+,21-/m0/s1
Definition date:	2015-09-16
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

5ED

5ED
Name:	ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C27 H36 N4 O6
SMILES:	N1CCC(C1=O)CC(NC(C(NC(C(=O)NCCC2CC2)=O)Cc3ccccc3)=O)C=[C@H]C(OCC)=O
InChi:	InChI=1S/C27H36N4O6/c1-2-37-23(32)11-10-21(17-20-13-15-28-24(20)33)30-25(34)22(16-19-6-4-3-5-7-19)31-27(36)26(35)29-14-12-18-8-9-18/h3-7,10-11,18,20-22H,2,8-9,12-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21+,22-/m0/s1
Definition date:	2015-09-16
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

5EX

5EX
Name:	ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C27 H36 N4 O6
SMILES:	C1(CCC1)CNC(=O)C(NC(Cc2ccccc2)C(NC(CC3CCNC3=O)[C@H]=[C@H]C(OCC)=O)=O)=O
InChi:	InChI=1S/C27H36N4O6/c1-2-37-23(32)12-11-21(16-20-13-14-28-24(20)33)30-25(34)22(15-18-7-4-3-5-8-18)31-27(36)26(35)29-17-19-9-6-10-19/h3-5,7-8,11-12,19-22H,2,6,9-10,13-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21+,22-/m0/s1
Definition date:	2015-09-18
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

5F2

5F2
Name:	ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:	C22 H29 N3 O5
SMILES:	N2CCC(CC(/C=CC(=O)OCC)NC(C(NC(C)=O)Cc1ccccc1)=O)C2=O
InChi:	InChI=1S/C22H29N3O5/c1-3-30-20(27)10-9-18(14-17-11-12-23-21(17)28)25-22(29)19(24-15(2)26)13-16-7-5-4-6-8-16/h4-10,17-19H,3,11-14H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)/t17-,18+,19-/m0/s1
Definition date:	2015-09-18
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	ethyl (2Z,4S)-4-[(N-acetyl-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

5FQ

5FQ
Name:	N-pentyl-L-alaninamide
Formula:	C8 H18 N2 O
SMILES:	CCCCCNC(C(C)N)=O
InChi:	InChI=1S/C8H18N2O/c1-3-4-5-6-10-8(11)7(2)9/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m0/s1
Definition date:	2015-09-21
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	N-pentyl-L-alaninamide

KH0

KH0
Name:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:	C31 H41 N5 O7
SMILES:	CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O
InChi:	InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25-/m0/s1
Synonyms:	(S,S,S)-13b
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-08-23
Identifier:	~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

KH4

KH4
Name:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
Formula:	C15 H25 N4 O8 P S
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ncnc1
InChi:	InChI=1S/C15H25N4O8PS/c1-15(2,8-27-28(24,25)26)12(21)13(22)18-4-3-11(20)17-5-6-29-14(23)10-7-16-9-19-10/h7,9,12,21H,3-6,8H2,1-2H3,(H,16,19)(H,17,20)(H,18,22)(H2,24,25,26)/t12-/m0/s1
Definition date:	2014-04-03
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate

KHD

KHD
Name:	N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
Formula:	C26 H23 N3 O3
SMILES:	n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(=O)CC)ccc3)cc4
InChi:	InChI=1S/C26H23N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h3-17H,2H2,1H3,(H2,27,28)(H,29,30)
Definition date:	2018-12-05
Last modified:	2024-09-27
Release date:	2019-02-06
Identifier:	N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide

0UO

0UO
Name:	4-methoxy-L-tryptophan
Formula:	C12 H14 N2 O3
SMILES:	O=C(O)C(N)Cc2c1c(cccc1OC)nc2
InChi:	InChI=1S/C12H14N2O3/c1-17-10-4-2-3-9-11(10)7(6-14-9)5-8(13)12(15)16/h2-4,6,8,14H,5,13H2,1H3,(H,15,16)/t8-/m0/s1
Definition date:	2012-06-20
Last modified:	2024-09-27
Release date:	2012-09-21
Identifier:	4-methoxy-L-tryptophan

0V5

0V5
Name:	(2R)-2-(phosphonooxy)propanoic acid
Formula:	C3 H7 O6 P
SMILES:	O=P(OC(C(=O)O)C)(O)O
InChi:	InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
Definition date:	2012-06-29
Last modified:	2024-09-27
Identifier:	(2R)-2-(phosphonooxy)propanoic acid

KI1

KI1
Name:	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
Formula:	C15 H17 Cl F3 N O2 S
SMILES:	O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
InChi:	InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
Definition date:	2013-01-08
Last modified:	2024-09-27
Release date:	2013-03-06
Identifier:	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one

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