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DIX
DIX
Name:METHYL(CYCLOPENTYL-PROPYL)AMINE
Formula:C9 H19 N
SMILES:N(CCCC1CCCC1)C
InChi:InChI=1S/C9H19N/c1-10-8-4-7-9-5-2-3-6-9/h9-10H,2-8H2,1H3
Definition date:1999-07-08
Last modified:2023-11-03
Identifier:3-cyclopentyl-N-methylpropan-1-amine
DJD
DJD
Name:4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine
Formula:C12 H13 N5 O2
SMILES:NC(Cc1ccc(cc1)c2nnc(C)nn2)C(O)=O
InChi:InChI=1S/C12H13N5O2/c1-7-14-16-11(17-15-7)9-4-2-8(3-5-9)6-10(13)12(18)19/h2-5,10H,6,13H2,1H3,(H,18,19)/t10-/m0/s1
Definition date:2017-10-26
Last modified:2023-11-03
Release date:2019-10-02
Identifier:4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine
QR5
QR5
Name:(2R)-2-[2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetamido]-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
Formula:C26 H25 Cl2 N5 O3
SMILES:Clc1ccc(cc1Cl)C(C)(NC(=O)CN1CCN(C2CC2)C1=O)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C26H25Cl2N5O3/c1-26(17-6-9-20(27)21(28)12-17,24(35)30-22-14-29-13-16-4-2-3-5-19(16)22)31-23(34)15-32-10-11-33(25(32)36)18-7-8-18/h2-6,9,12-14,18H,7-8,10-11,15H2,1H3,(H,30,35)(H,31,34)/t26-/m1/s1
Definition date:2023-08-21
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(2R)-2-[2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetamido]-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
QRS
QRS
Name:(3S)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-carboxamide
Formula:C24 H24 Cl2 N4 O2
SMILES:O=C(NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CCN(C)C1
InChi:InChI=1S/C24H24Cl2N4O2/c1-24(17-7-8-19(25)20(26)11-17,29-22(31)16-9-10-30(2)14-16)23(32)28-21-13-27-12-15-5-3-4-6-18(15)21/h3-8,11-13,16H,9-10,14H2,1-2H3,(H,28,32)(H,29,31)/t16-,24+/m0/s1
Definition date:2023-08-21
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(3S)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-carboxamide
QXR
QXR
Name:N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide
Formula:C17 H19 Cl N2 O2
SMILES:O=C(Nc1cnccc1OC(C)(C)C)Cc1cccc(Cl)c1
InChi:InChI=1S/C17H19ClN2O2/c1-17(2,3)22-15-7-8-19-11-14(15)20-16(21)10-12-5-4-6-13(18)9-12/h4-9,11H,10H2,1-3H3,(H,20,21)
Definition date:2023-08-21
Last modified:2023-11-03
Release date:2023-11-08
Identifier:N-(4-tert-butoxypyridin-3-yl)-2-(3-chlorophenyl)acetamide
QYR
QYR
Name:(4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C22 H20 Cl N3 O3 S
SMILES:O=S(=O)(C1CC1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27)/t20-/m1/s1
Definition date:2023-08-21
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-2-(cyclopropanesulfonyl)-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
QYX
QYX
Name:2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid
Formula:C16 H18 N3 O4 S
SMILES:CSCCC(=N)C1=[N+](CC(O)=O)C(=O)C(=N1)Cc2ccc(O)cc2
InChi:InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,17H,6-9H2,1H3,(H-,20,21,22)/p+1/b17-12-
Synonyms:CHROMOPHORE (MET-TYR-GLY)
Definition date:2022-11-18
Last modified:2023-11-03
Release date:2023-02-15
Identifier:2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylsulfanylpropanimidoyl)-5-oxidanylidene-imidazol-1-ium-1-yl]ethanoic acid
R4K
R4K
Name:(2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propanoic acid
Formula:C11 H12 N2 O5
SMILES:O=C(O)C(N)C(O)C2(O)c1ccccc1NC2=O
InChi:InChI=1S/C11H12N2O5/c12-7(9(15)16)8(14)11(18)5-3-1-2-4-6(5)13-10(11)17/h1-4,7-8,14,18H,12H2,(H,13,17)(H,15,16)/t7-,8+,11-/m0/s1
Definition date:2011-03-25
Last modified:2023-11-03
Identifier:(3R)-3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-serine
IKJ
IKJ
Name:(2~{S})-2-azanyl-3-[4-(1-boranyl-1$l^{5}-phospholan-1-yl)phenyl]propanoic acid
Formula:C13 H21 B N O2 P
SMILES:B[PH]1(CCCC1)c2ccc(C[CH](N)C(O)=O)cc2
InChi:InChI=1S/C13H21BNO2P/c14-18(7-1-2-8-18)11-5-3-10(4-6-11)9-12(15)13(16)17/h3-6,12,18H,1-2,7-9,14-15H2,(H,16,17)/t12-/m0/s1
Synonyms:P3F
Definition date:2022-07-07
Last modified:2023-11-03
Release date:2023-07-26
Identifier:(2~{S})-2-azanyl-3-[4-(1-boranyl-1$l^{5}-phospholan-1-yl)phenyl]propanoic acid
ILY
ILY
Name:N~6~-propan-2-yl-L-lysine
Formula:C9 H20 N2 O2
SMILES:O=C(O)C(N)CCCCNC(C)C
InChi:InChI=1S/C9H20N2O2/c1-7(2)11-6-4-3-5-8(10)9(12)13/h7-8,11H,3-6,10H2,1-2H3,(H,12,13)/t8-/m0/s1
Definition date:2012-12-12
Last modified:2023-11-03
Release date:2013-02-15
Identifier:N~6~-propan-2-yl-L-lysine
IOY
IOY
Name:P-IODO-D-PHENYLALANINE
Formula:C9 H10 I N O2
SMILES:Ic1ccc(cc1)CC(C(=O)O)N
InChi:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
Synonyms:4-IODOPHENYLALANINE
Definition date:2004-09-14
Last modified:2023-11-03
Identifier:4-iodo-D-phenylalanine
IPG
IPG
Name:N-ISOPROPYL GLYCINE
Formula:C5 H11 N O2
SMILES:O=C(O)CNC(C)C
InChi:InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
Definition date:1999-07-08
Last modified:2023-11-03
Identifier:N-(1-methylethyl)glycine
R7F
R7F
Name:(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
Formula:C22 H22 Cl N3 O2
SMILES:CC(C)(O)c1cc2c(cc1)cncc2NC(=O)C1CCNc2ccc(Cl)cc21
InChi:InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1
Definition date:2023-08-21
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4R)-6-chloro-N-[6-(2-hydroxypropan-2-yl)isoquinolin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
RE0
RE0
Name:3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:C11 H12 N2 O4
SMILES:O=C(O)C(N)CC2(O)c1ccccc1NC2=O
InChi:InChI=1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11+/m0/s1
Definition date:2011-02-03
Last modified:2023-11-03
Identifier:3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
RE3
RE3
Name:3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:C11 H12 N2 O4
SMILES:O=C(O)C(N)CC2(O)c1ccccc1NC2=O
InChi:InChI=1S/C11H12N2O4/c12-7(9(14)15)5-11(17)6-3-1-2-4-8(6)13-10(11)16/h1-4,7,17H,5,12H2,(H,13,16)(H,14,15)/t7-,11-/m0/s1
Definition date:2011-02-03
Last modified:2023-11-03
Identifier:3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
REU
REU
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C23 H23 Cl N4 O2
SMILES:CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C23H23ClN4O2/c1-14(22(29)25-2)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)27-21-11-26-10-15-5-3-4-6-18(15)21/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,27,30)/t14-,20+/m0/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
RF9
RF9
Name:N~6~-[(1R)-1-carboxyethyl]-L-lysine
Formula:C9 H18 N2 O4
SMILES:NC(CCCCNC(C)C(O)=O)C(O)=O
InChi:InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1
Definition date:2019-02-05
Last modified:2023-11-03
Release date:2019-02-27
Identifier:N~6~-[(1R)-1-carboxyethyl]-L-lysine
RG9
RG9
Name:2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide
Formula:C20 H19 Cl N2 O2
SMILES:Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(C)(C)O
InChi:InChI=1S/C20H19ClN2O2/c1-20(2,25)15-6-7-17-14(10-15)11-22-12-18(17)23-19(24)9-13-4-3-5-16(21)8-13/h3-8,10-12,25H,9H2,1-2H3,(H,23,24)
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide
RRU
RRU
Name:1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
Formula:C26 H23 Cl N4 O3 S
SMILES:N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc32)C1
InChi:InChI=1S/C26H23ClN4O3S/c27-20-6-5-19-14-30(35(33,34)17-25(15-28)7-8-25)16-26(22(19)11-20)9-10-31(24(26)32)23-13-29-12-18-3-1-2-4-21(18)23/h1-6,11-13H,7-10,14,16-17H2/t26-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
RS6
RS6
Name:(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:C24 H22 Cl F N4 O3
SMILES:Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC(C)C)C(=O)c2ccc(Cl)cc21
InChi:InChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m1/s1
Definition date:2023-08-22
Last modified:2023-11-03
Release date:2023-11-08
Identifier:(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
RVJ
RVJ
Name:3-triazan-1-yl-L-alanine
Formula:C3 H10 N4 O2
SMILES:NC(CNNN)C(=O)O
InChi:InChI=1S/C3H10N4O2/c4-2(3(8)9)1-6-7-5/h2,6-7H,1,4-5H2,(H,8,9)/t2-/m0/s1
Definition date:2020-02-26
Last modified:2023-11-03
Release date:2020-07-01
Identifier:3-triazan-1-yl-L-alanine
W9C
W9C
Name:(1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
Formula:C27 H41 O8
SMILES:CC(C)C1CC2CC3(C=O)C4CCC(C)C4CC2(COC2OC(C)C(OC)C(O)C2O)C13C([O-])=O
InChi:InChI=1S/C27H42O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h11,13-23,29-30H,6-10,12H2,1-5H3,(H,31,32)/p-1/t14-,15-,16+,17-,18-,19+,20+,21+,22-,23+,25+,26+,27+/m1/s1
Definition date:2023-09-27
Last modified:2023-10-27
Release date:2023-11-01
Identifier:(1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
ZWW
ZWW
Name:3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid
Formula:C50 H57 N5 O20
SMILES:Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]cc(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O
InChi:InChI=1S/C50H57N5O20/c1-22-28(12-46(66)67)24(3-8-42(58)59)34(52-22)18-38-31(15-49(72)73)26(5-10-44(62)63)36(54-38)20-40-32(16-50(74)75)27(6-11-45(64)65)37(55-40)19-39-30(14-48(70)71)25(4-9-43(60)61)35(53-39)17-33-29(13-47(68)69)23(21-51-33)2-7-41(56)57/h21,51-55H,2-20H2,1H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)
Definition date:2023-07-06
Last modified:2023-10-27
Release date:2023-11-01
Identifier:3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid
ZXH
ZXH
Name:N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
Formula:C23 H28 Cl N3 O3
SMILES:OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3)ncc2cc1Cl
InChi:InChI=1S/C23H28ClN3O3/c1-23(13-30-12-20(23)28)27-6-4-14(5-7-27)18-8-16-10-21(26-22(29)15-2-3-15)25-11-17(16)9-19(18)24/h8-11,14-15,20,28H,2-7,12-13H2,1H3,(H,25,26,29)/t20-,23+/m0/s1
Definition date:2023-04-17
Last modified:2023-10-27
Release date:2023-11-01
Identifier:N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)cyclopropanecarboxamide
ZXL
ZXL
Name:(1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide
Formula:C27 H32 Cl N5 O3
SMILES:OC1COCC1(C)N1CCC(CC1)c1cc2cc(NC(=O)C3CC3c3cn(C)nc3)ncc2cc1Cl
InChi:InChI=1S/C27H32ClN5O3/c1-27(15-36-14-24(27)34)33-5-3-16(4-6-33)21-7-17-9-25(29-11-18(17)8-23(21)28)31-26(35)22-10-20(22)19-12-30-32(2)13-19/h7-9,11-13,16,20,22,24,34H,3-6,10,14-15H2,1-2H3,(H,29,31,35)/t20-,22+,24+,27-/m1/s1
Definition date:2023-04-17
Last modified:2023-10-27
Release date:2023-11-01
Identifier:(1S,2S)-N-(7-chloro-6-{1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl}isoquinolin-3-yl)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxamide

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PDB entries from 2024-07-10

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